tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate

C18H29N5O2 — CID 123201485

IUPACtert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate
SMILES[H]/N=C(\C)c1c(C(C)C)cc(N(N)C(=O)OC(C)(C)C)nc1NCC=C
InChIInChI=1S/C18H29N5O2/c1-8-9-21-16-15(12(4)19)13(11(2)3)10-14(22-16)23(20)17(24)25-18(5,6)7/h8,10-11,19H,1,9,20H2,2-7H3,(H,21,22)/b19-12+
InChIKeyZOQFGWLLICYCAZ-XDHOZWIPSA-N
MW347.46 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate

tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate (PubChem CID 123201485) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate
PubChem CID123201485
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Nametert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate
SMILES[H]/N=C(\C)c1c(C(C)C)cc(N(N)C(=O)OC(C)(C)C)nc1NCC=C
InChIInChI=1S/C18H29N5O2/c1-8-9-21-16-15(12(4)19)13(11(2)3)10-14(22-16)23(20)17(24)25-18(5,6)7/h8,10-11,19H,1,9,20H2,2-7H3,(H,21,22)/b19-12+
InChIKeyZOQFGWLLICYCAZ-XDHOZWIPSA-N
XLogP3.81
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea
CID 123893767
tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate
CID 123571226
tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane
CID 144923728
tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate
CID 174798281
tert-butyl N-amino-N-pyrimidin-5-ylcarbamate
CID 118992220
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl N-ethanimidoyl-N-ethenylcarbamate
CID 147553396
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
CID 118125606
tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate
CID 176622810
ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate
CID 126626944
tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 134883962
tert-butyl N-amino-N-[3,5-bis(2-cyanoethyl)pyrazin-2-yl]carbamate
CID 174798458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate (CID 123201485) is tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate is [H]/N=C(\C)c1c(C(C)C)cc(N(N)C(=O)OC(C)(C)C)nc1NCC=C.
What is the InChIKey of tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate?
The InChIKey is ZOQFGWLLICYCAZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-8-9-21-16-15(12(4)19)13(11(2)3)10-14(22-16)23(20)17(24)25-18(5,6)7/h8,10-11,19H,1,9,20H2,2-7H3,(H,21,22)/b19-12+.
What are the key properties of tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate?
tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]carbamate is sourced from PubChem (CID 123201485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).